1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one

C22H21F3N2O2 — CID 166107488

IUPAC1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
SMILESC=CN1CCC2(COCC(=O)N2)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C22H21F3N2O2/c1-2-27-7-6-22(13-29-12-20(28)26-22)19(27)10-14-4-3-5-18(21(14)25)15-8-16(23)11-17(24)9-15/h2-5,8-9,11,19H,1,6-7,10,12-13H2,(H,26,28)
InChIKeyOXHOTWFUBNHCFB-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.42
Rot. Bonds4

About 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one

1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one (PubChem CID 166107488) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
PubChem CID166107488
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
SMILESC=CN1CCC2(COCC(=O)N2)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C22H21F3N2O2/c1-2-27-7-6-22(13-29-12-20(28)26-22)19(27)10-14-4-3-5-18(21(14)25)15-8-16(23)11-17(24)9-15/h2-5,8-9,11,19H,1,6-7,10,12-13H2,(H,26,28)
InChIKeyOXHOTWFUBNHCFB-UHFFFAOYSA-N
XLogP3.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-fluorocyclopropanecarbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107766
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-fluoroaziridine-2-carbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107696
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107705
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-fluorocyclobutanecarbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107597
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107492
(1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107587
curium;1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-8-fluoro-9-oxa-6-aza-2-azanidaspiro[4.5]decan-7-one
CID 166107787
tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 176719321
7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde
CID 169173463
1-[1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-methyl-7-methylidene-2,6-diazaspiro[4.5]decan-2-yl]-N-ethylethenamine
CID 166107818
(6R)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169173555
(Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine
CID 137471161

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
The IUPAC name of 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one (CID 166107488) is 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one.
What is the SMILES notation for 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
The canonical SMILES for 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one is C=CN1CCC2(COCC(=O)N2)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
The InChIKey is OXHOTWFUBNHCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-2-27-7-6-22(13-29-12-20(28)26-22)19(27)10-14-4-3-5-18(21(14)25)15-8-16(23)11-17(24)9-15/h2-5,8-9,11,19H,1,6-7,10,12-13H2,(H,26,28).
What are the key properties of 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one has a molecular weight of 402.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-ethenyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 166107488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).